6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-1-(2-methylpropyl)-4-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-1,4-diazepan-2-one

• ChemBase编号: 502840
• 分子式: C24H32N6O3
• 平均质量: 452.54928
• 单一同位素质量: 452.25358891
• SMILES: c1(c(onc1C)C)COC1CN(C(=O)CN(Cc2n(c3ncccn3)ccc2)C1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2c(C)noc2C)CN(CC1=O)Cc1cccn1c1ncccn1)C
• InChI: InChI=1S/C24H32N6O3/c1-17(2)11-29-14-21(32-16-22-18(3)27-33-19(22)4)13-28(15-23(29)31)12-20-7-5-10-30(20)24-25-8-6-9-26-24/h5-10,17,21H,11-16H2,1-4H3
• InChIKey: GFPUOZITACGOCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-1-(2-methylpropyl)-4-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-1,4-diazepan-2-one
• IUPAC传统名: 6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-1-(2-methylpropyl)-4-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}-1,4-diazepan-2-one
• 别名: 6-[(3,5-dimethyl-4-isoxazolyl)methoxy]-1-isobutyl-4-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.49175
• LogD (pH = 7.4): 2.1548967
• Log P: 2.1753507
• 摩尔折射率: 136.8258 cm^3
• 极化性: 47.928513 Å^3
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 3.04
• LOG S: -1.98
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 7